Ethyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Introduction

CAS No. :	2386-37-0	MDL No. :	MFCD00030381
Formula :	C13H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKBICYRCYZAPRF-UHFFFAOYSA-N
M.W :	253.29	Pubchem ID :	291754
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.54
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.48
TPSA :	68.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.832 mg/ml ; 0.00329 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.169 mg/ml ; 0.000665 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0446 mg/ml ; 0.000176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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